change ucell in the test

Author: A-006

source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h

@@ -38,7 +38,7 @@ class HamiltPW : public Hamilt<T, Device>
 protected:
     // used in sPhi, which are calculated in hPsi or sPhi
     const pseudopot_cell_vnl* ppcell = nullptr;
-    const UnitCell* const ucell;
+    const UnitCell* const ucell = nullptr;
     mutable T* vkb = nullptr;
     Real* qq_nt = nullptr;
     T* qq_so = nullptr;

source/module_hamilt_pw/hamilt_stodft/test/test_hamilt_sto.cpp

@@ -11,7 +11,7 @@ void elecstate::Potential::cal_v_eff(Charge const*, UnitCell const*, ModuleBase:
 void elecstate::Potential::cal_fixed_v(double*){}
 
 template <typename T, typename Device>
-hamilt::HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in, ModulePW::PW_Basis_K* wfc_basis, K_Vectors* p_kv, pseudopot_cell_vnl*){}
+hamilt::HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in, ModulePW::PW_Basis_K* wfc_basis, K_Vectors* p_kv, pseudopot_cell_vnl*,const UnitCell*){}
 template <typename T, typename Device>
 hamilt::HamiltPW<T, Device>::~HamiltPW(){
     delete this->ops;
@@ -70,7 +70,7 @@ class TestHamiltSto : public ::testing::Test
         p_kv = new K_Vectors();
         std::vector<int> ngk = {2};
         p_kv->ngk = ngk;
-        hamilt_sto = new hamilt::HamiltSdftPW<std::complex<double>, base_device::DEVICE_CPU>(pot, wfc_basis, p_kv, nullptr, npol, &emin, &emax);
+        hamilt_sto = new hamilt::HamiltSdftPW<std::complex<double>, base_device::DEVICE_CPU>(pot, wfc_basis, p_kv, nullptr, nullptr, npol, &emin, &emax);
         hamilt_sto->ops = new TestOp<std::complex<double>, base_device::DEVICE_CPU>();
     }
 

source/module_hamilt_pw/hamilt_stodft/test/test_sto_tool.cpp

@@ -8,7 +8,7 @@
  ***********************************************/
 
 template <typename T, typename Device>
-hamilt::HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in, ModulePW::PW_Basis_K* wfc_basis, K_Vectors* p_kv,pseudopot_cell_vnl*){}
+hamilt::HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in, ModulePW::PW_Basis_K* wfc_basis, K_Vectors* p_kv,pseudopot_cell_vnl*,const UnitCell*){}
 template <typename T, typename Device>
 hamilt::HamiltPW<T, Device>::~HamiltPW(){};
 template <typename T, typename Device>
@@ -21,9 +21,10 @@ hamilt::HamiltSdftPW<T, Device>::HamiltSdftPW(elecstate::Potential* pot_in,
                                       ModulePW::PW_Basis_K* wfc_basis,
                                       K_Vectors* p_kv,
                                       pseudopot_cell_vnl* nlpp,
+                                      const UnitCell* ucell,
                                       const int& npol,
                                       double* emin_in,
-                                      double* emax_in): HamiltPW<T, Device>(pot_in, wfc_basis, p_kv, nlpp), ngk(p_kv->ngk){}
+                                      double* emax_in): HamiltPW<T, Device>(pot_in, wfc_basis, p_kv, nlpp,ucell), ngk(p_kv->ngk){}
 template <typename T, typename Device>
 void hamilt::HamiltSdftPW<T, Device>::hPsi_norm(const T* psi_in, T* hpsi, const int& nbands){}
 

source/module_hsolver/test/diago_bpcg_test.cpp

@@ -97,7 +97,7 @@ class DiagoBPCGPrepare
         double *en = new double[npw];
         int ik = 1;
 	    hamilt::Hamilt<std::complex<double>>* ha;
-	    ha =new hamilt::HamiltPW<std::complex<double>>(nullptr, nullptr, nullptr, nullptr);
+	    ha =new hamilt::HamiltPW<std::complex<double>>(nullptr, nullptr, nullptr, nullptr,nullptr);
 	    int* ngk = new int [1];
 	    //psi::Psi<std::complex<double>> psi(ngk,ik,nband,npw);
 	    psi::Psi<std::complex<double>> psi;

source/module_hsolver/test/diago_cg_float_test.cpp

@@ -108,7 +108,7 @@ class DiagoCGPrepare
         float *en = new float[npw];
         int ik = 1;
 	    hamilt::Hamilt<std::complex<float>>* ha;
-	    ha =new hamilt::HamiltPW<std::complex<float>>(nullptr, nullptr, nullptr, nullptr);
+	    ha =new hamilt::HamiltPW<std::complex<float>>(nullptr, nullptr, nullptr, nullptr,nullptr);
 	    int* ngk = new int [1];
 	    //psi::Psi<std::complex<float>> psi(ngk,ik,nband,npw);
 	    psi::Psi<std::complex<float>> psi;

source/module_hsolver/test/diago_cg_test.cpp

@@ -104,7 +104,7 @@ class DiagoCGPrepare
         double *en = new double[npw];
         int ik = 1;
 	    hamilt::Hamilt<std::complex<double>>* ha;
-	    ha =new hamilt::HamiltPW<std::complex<double>>(nullptr, nullptr, nullptr, nullptr);
+	    ha =new hamilt::HamiltPW<std::complex<double>>(nullptr, nullptr, nullptr, nullptr,nullptr);
 	    int* ngk = new int [1];
 	    //psi::Psi<std::complex<double>> psi(ngk,ik,nband,npw);
 	    psi::Psi<std::complex<double>> psi;

source/module_hsolver/test/diago_david_float_test.cpp

@@ -82,7 +82,7 @@ class DiagoDavPrepare
 		//do Diago_David::diag()
 		float* en = new float[npw];		
 		hamilt::Hamilt<std::complex<float>> *phm;
-		phm = new hamilt::HamiltPW<std::complex<float>>(nullptr, nullptr, nullptr, nullptr);
+		phm = new hamilt::HamiltPW<std::complex<float>>(nullptr, nullptr, nullptr, nullptr,nullptr);
 
 #ifdef __MPI 
         const hsolver::diag_comm_info comm_info = {MPI_COMM_WORLD, mypnum, nprocs};

source/module_hsolver/test/diago_david_real_test.cpp

@@ -81,7 +81,7 @@ class DiagoDavPrepare
         //do Diago_David::diag()
         double* en = new double[npw];
         hamilt::Hamilt<double>* phm;
-        phm = new hamilt::HamiltPW<double>(nullptr, nullptr, nullptr, nullptr);
+        phm = new hamilt::HamiltPW<double>(nullptr, nullptr, nullptr, nullptr,nullptr);
 
 #ifdef __MPI 
         const hsolver::diag_comm_info comm_info = {MPI_COMM_WORLD, mypnum, nprocs};

source/module_hsolver/test/diago_david_test.cpp

@@ -81,7 +81,7 @@ class DiagoDavPrepare
 		//do Diago_David::diag()
 		double* en = new double[npw];		
 		hamilt::Hamilt<std::complex<double>> *phm;
-		phm = new hamilt::HamiltPW<std::complex<double>>(nullptr, nullptr, nullptr, nullptr);
+		phm = new hamilt::HamiltPW<std::complex<double>>(nullptr, nullptr, nullptr, nullptr,nullptr);
 
 #ifdef __MPI 
         const hsolver::diag_comm_info comm_info = {MPI_COMM_WORLD, mypnum, nprocs};

source/module_hsolver/test/diago_mock.h

@@ -574,7 +574,7 @@ template<> void hamilt::HamiltPW<double>::updateHk(const int ik)
     return;
 }
 
-template<> hamilt::HamiltPW<double>::HamiltPW(elecstate::Potential* pot_in, ModulePW::PW_Basis_K* wfc_basis, K_Vectors* pkv, pseudopot_cell_vnl*)
+template<> hamilt::HamiltPW<double>::HamiltPW(elecstate::Potential* pot_in, ModulePW::PW_Basis_K* wfc_basis, K_Vectors* pkv, pseudopot_cell_vnl*,const UnitCell*)
 {
     this->ops = new OperatorMock<double>;
 }
@@ -589,7 +589,7 @@ template<> void hamilt::HamiltPW<std::complex<double>>::updateHk(const int ik)
     return;
 }
 
-template<> hamilt::HamiltPW<std::complex<double>>::HamiltPW(elecstate::Potential* pot_in, ModulePW::PW_Basis_K* wfc_basis, K_Vectors* pkv, pseudopot_cell_vnl*)
+template<> hamilt::HamiltPW<std::complex<double>>::HamiltPW(elecstate::Potential* pot_in, ModulePW::PW_Basis_K* wfc_basis, K_Vectors* pkv, pseudopot_cell_vnl*,const UnitCell*)
 {
     this->ops = new OperatorMock<std::complex<double>>;
 }
@@ -604,7 +604,7 @@ template<> void hamilt::HamiltPW<std::complex<float>>::updateHk(const int ik)
     return;
 }
 
-template<> hamilt::HamiltPW<std::complex<float>>::HamiltPW(elecstate::Potential* pot_in, ModulePW::PW_Basis_K* wfc_basis, K_Vectors* pkv, pseudopot_cell_vnl*)
+template<> hamilt::HamiltPW<std::complex<float>>::HamiltPW(elecstate::Potential* pot_in, ModulePW::PW_Basis_K* wfc_basis, K_Vectors* pkv, pseudopot_cell_vnl*,const UnitCell*)
 {
     this->ops = new OperatorMock<std::complex<float>>;
 }